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view CADDSuite-1.0.1/data/fragments/functionalGroups.smarts @ 5:e30a41af9d2b
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author | marcel |
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date | Tue, 15 Nov 2011 10:53:16 -0500 |
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C[*X1](C)([*X1])[*X1] terminal primary C(sp3) [C,c]([C,c])([C,c])(*)* total secondary C(sp3) [C,c]([C,c])([C,c])([C,c])* total tertiary C(sp3) [C,c]([C,c])([C,c])([C,c])[C,c] total quaternary C(sp3) [$([Cr,cr]([Cr,cr])([Cr,cr])(*)*),$([Cr,cr]([Cr,cr])([C,c])([*r])*)] ring secondary C(sp3) [$([Cr,cr]([Cr,cr])([Cr,cr])([C,c])*),$([Cr,cr]([Cr,cr])([C,c])([C,c])[*r])] ring tertiary C(sp3) [Cr,cr]([Cr,cr])([Cr,cr])([C,c])[C,c] ring quaternary C(sp3) [cX3] aromatic C(sp2) [Ch1,ch1]1[C,c][C,c][C,c][C,c][C,c]1 unsubstituted benzene C(sp2) [Ch0,ch0]1[C,c][C,c][C,c][C,c][C,c]1 substituted benzene C(sp2) O=CC1=CCCC=C1 non-aromatic conjugated C(sp2) [C,c]=[C,c](*)(*) terminal primary C(sp2) C=C(C)(*) aliphatic secondary C(sp2) C=C(C)(C) aliphatic tertiary C(sp2) [C,c]=[C,c]=[C,c] allenes groups [*X1][C,c]#C terminal C(sp) **[C,c]#C non-terminal C(sp) OC#N cyanates O=C=N isocyanates SC#N thiocyanates N=C=S isothiocyanates [OH,Oh]C=O carboxylic acids [*;!H]OC=O esters [NH2,Nh2]C=O primary amides [*;!H][NH,Nh]C=O secondary amides [*;!H]N([*;!H])C=O tertiary amides *N(*)C([O,S]*)=[O,S] (thio-)carbamates [F,Cl,Br,I,At]C(*)=O acyl halogenides [$([OH,Oh]C(*)=S),$([SH,Sh]C(*)=O)] thioacids [SH,Sh]C(*)=S dithioacids [$([*;!H]OC(*)=S),$([*;!H]SC(*)=O)] thioesters [*;!H]SC(*)=S dithioesters [CH,Ch](*)=O aldehydes *C(*)=O ketones [NX3]C([NX3])=[O,S] urea (-thio) derivatives [OX2,SX2]C([OX2,SX2])=[O,S] carbonate (-thio) derivatives [NX2]C([C,H])[NX3] amidine derivatives [NX3]C(=[NX2])[NX3] guanidine derivatives *C(*)=N[N,C,H] imines *C(*)=NO* oximes [NH2X3,Nh2X3] primary amines [NH1X3,Nh1X3] secondary amines [NH0X3;Nh0X3] tertiary amines [C,H][NX3][NX3][C,H] N hydrazines [C,H][NX2]=[NX2][C,H] N azo-derivatives N#C* nitriles [N+n] positive charged N [NX4] quaternary N *N(*)O* hydroxylamines *N(*)N=O nitrosamine *N=O nitroso groups *N(O)=O nitro groups [CX3](=[O,S])[NX3]([H,C])[CX3]=[O,S] imides [C,H]C([C,H])=NN([C,H])[C,H] hydrazones A[OX2h1,OX2H1] hydroxyl groups a[OX2h1,OX2H1] aromatic hydroxyls C[CH2,Ch2][OH,Oh] primary alcohols C[CH,Ch](C)[OH,Oh] secondary alcohols CC(C)(C)[OH,Oh] tertiary alcohols *O* ethers *O[F,Cl,Br,I,At] hypohalogenides [CX3](=[O,S])O[CX3][O,S] anhydrides [OH2,Oh2] water C[SH,Sh] thiols S=C(C)C thioketones C[SX2]C sulfides C[SX2][SX2]C disulfides [$(CS(C)=O),$(C=S=O),$(S=S=O)] sulfoxides [$(O=[SX4]=O),$(O=S(=[C,S])=O)] sulfones [SX2][Oh1,OH1,Sh1,SH1] sulfenic acids [SX3](=[O,S])[Oh1,OH1,Sh1,SH1] sulfinic acids [SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfonic acids [OX2,SX2][SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfuric acids [SX3](=[O,S])[OX2,SX2] sulfites [SX4](=[O,S])(=[O,S])[OX2,SX2] sulfonates [OX2,SX2][SX4](=[O,S])(=[O,S])[OX2,SX2] sulfates [$(C[SX4](=O)(=O)[NX3]),$(C[SX4](=S)(=O)[NX3]),$(C[SX3](=O)[NX3]),$(C[SX3](=S)[NX3]),$(CS[NX3])] sulfonamides/sulfinamides/sulfenamides [O,S]P([O,S])[O,S] phosphites/thiophosphites [O,S]P(=[O,S])([O,S])[O,S] phosphates/thiophosphates [O,S]P([O,S])[O,S] phosphanes [H,S,F,Cl,Br,I,At][PX4](=[S,O])([SX2,OX2])[SX2,OX2] phosphonates/thiophosphonates [$([H,S,F,Cl,Br,I,At][PX4](=[S,O])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At]),$([H,S,F,Cl,Br,I,At][PX5]([H,S,F,Cl,Br,I,At])([H,S,F,Cl,Br,I,At])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At])] phosphoranes/thiophosphoranes [F,Cl,Br,I,At][CX4h2,CX4H2,cx4h2,cx4H2][C,c] CH2RX [F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[C,c] CHR2X [F,Cl,Br,I,At][C,c]([C,c])([C,c])[C,c] CR3X [C,c]=[CX3h1,cX3h1,CX3H1,cX3H1][F,Cl,Br,I,At] R=CHX [C,c]=[C,c]([C,c])[F,Cl,Br,I,At] R=CRX [F,Cl,Br,I,At]C#C R#CX [F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[F,Cl,Br,I,At] CHRX2 [F,Cl,Br,I,At][C,c]([C,c])([C,c])[F,Cl,Br,I,At] CR2X2 [C,c]=[C,c]([F,Cl,Br,I,At])[F,Cl,Br,I,At] R=CX2 [F,Cl,Br,I,At][C,c]([C,c])([F,Cl,Br,I,At])[F,Cl,Br,I,At] CRX3 [F,Cl,Br,I,At][ar] halogene on aromatic ring [CrX4,crX4][F,Cl,Br,I,At] X on ring C(sp3) [CrX3,crX3][F,Cl,Br,I,At] X on ring C(sp2) [C,c]=[C,c]([F,Cl,Br,I,At])[C,c]=[C,c] halogene on exo-conjugated C [N,n]1@[C,c]@[C,c]1 Aziridines [O,o]1@[C,c]@[C,c]1 Oxiranes [S,s]1@[C,c]@[C,c]1 Thiranes [N,n]1@[C,c]@[C,c]@[C,c]1 Azetidines [O,o]1@[C,c]@[C,c]@[C,c]1 Oxetanes [S,s]1@[C,c]@[C,c]@[C,c]1 Thioethanes [N,n]12@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1(@[C,c]@C2(=O)) Beta-Lactams [N,n]1@[C,c]@[C,c]@[C,c]1 Pyrrolidines [O,o]1[C,c][C,c][C,c][C,c]1 Oxolanes [S,s]1[C,c][C,c][C,c][C,c]1 tetrahydro-Thiophenes [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]1 Pyrroles [N,n]1@[N,n]@[C,c]@[C,c]@[C,c]1 Pyrazoles [N,n]1@[C,c]@[N,n]@[C,c]@[C,c]1 Imidazoles [O,o]1[C,c]=[C,c][C,c]=[C,c]1 Furanes [S,s]1[C,c]=[C,c][C,c]=[C,c]1 Thiophenes [O,o]1@[C,c]@[N,n]@[C,c]@[C,c]1 Oxazoles [O,o]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isoxazoles [S,s]1@[C,c]@[N,n]@[C,c]@[C,c]1 Thiazoles [S,s]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isothiazoles [$([N,n]1@[N,n]@[C,c]@[N,n]@C1),$([N,n]1@[N,n]@[N,n]@[C,c]@[C,c]1)] Triazoles [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1 Pyridines [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[N,n]1 Pyridazines [N,n]1@[C,c]@[C,c]@[C,c]@[N,n]@[C,c]1 Pyrimidines [N,n]1@[C,c]@[C,c]@[N,n]@[C,c]@[C,c]1 Pyrazines [N,n]1@[C,c]@[N,n]@[C,c]@[N,n]@[C,c]1 135-Triazines [N,n]1@[C,c]@[N,n]@[N,n]@[C,c]@[C,c]1 124-Triazines [C,c]1([Oh1,OH1])[C,c][C,c][C,c][C,c][C,c]1 Phenoles [C,c]1([C])[C,c][C,c][C,c][C,c][C,c]1 Phenyles [C,c]1([CH3,ch3])[C,c][C,c][C,c][C,c][C,c]1 Toluenes OC[C,c]1@[C,c](O)@[C,c](O)@[C,c](O)@[C,c](O)@[O,o]1 Glucose OC[C,c]1(O)@[C,c](O)@[C,c](O)@[C,c](CO)[O,o]1 Fructose [CH3,Ch3] Methyl [F,Cl,Br,I,At] Halogenides [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2,Ch3,CH3] Propyl [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Butyl [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Pentyl CC=C([CH3,Ch3])([CH3,Ch3]) Prenyl